CID 163106554

Details

• Internal ID: 1c57fb3c-a4cd-4c06-b51f-c04e0b76b119
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• SMILES (Canonical): CC=C(C)C(=O)OC1CCC2(C(C1(C)O)(CCC3(C24CC(OC4=O)C5=COC=C5)CO3)C)O
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@@H]1CC[C@]2([C@@]([C@@]1(C)O)(CC[C@]3([C@]24C[C@@H](OC4=O)C5=COC=C5)CO3)C)O
• InChI: InChI=1S/C25H32O8/c1-5-15(2)19(26)33-18-6-8-25(29)21(3,22(18,4)28)9-10-23(14-31-23)24(25)12-17(32-20(24)27)16-7-11-30-13-16/h5,7,11,13,17-18,28-29H,6,8-10,12,14H2,1-4H3/b15-5-/t17-,18-,21-,22+,23-,24-,25-/m1/s1
• InChI Key: XHEYIZKEOIAHKH-KMXLWEHESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₈
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.20971797 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9771	97.71%
Caco-2	-	0.6496	64.96%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7660	76.60%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.7809	78.09%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8864	88.64%
BSEP inhibitior	+	0.9724	97.24%
P-glycoprotein inhibitior	+	0.5819	58.19%
P-glycoprotein substrate	-	0.5565	55.65%
CYP3A4 substrate	+	0.7054	70.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8711	87.11%
CYP3A4 inhibition	-	0.5157	51.57%
CYP2C9 inhibition	-	0.7399	73.99%
CYP2C19 inhibition	-	0.8795	87.95%
CYP2D6 inhibition	-	0.9262	92.62%
CYP1A2 inhibition	-	0.8524	85.24%
CYP2C8 inhibition	+	0.5226	52.26%
CYP inhibitory promiscuity	-	0.8381	83.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4755	47.55%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9398	93.98%
Skin irritation	-	0.5858	58.58%
Skin corrosion	-	0.9375	93.75%
Ames mutagenesis	-	0.6940	69.40%
Human Ether-a-go-go-Related Gene inhibition	+	0.6600	66.00%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8886	88.86%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.5115	51.15%
Acute Oral Toxicity (c)	I	0.6591	65.91%
Estrogen receptor binding	+	0.8640	86.40%
Androgen receptor binding	+	0.7193	71.93%
Thyroid receptor binding	+	0.6735	67.35%
Glucocorticoid receptor binding	+	0.8409	84.09%
Aromatase binding	+	0.8076	80.76%
PPAR gamma	+	0.5281	52.81%
Honey bee toxicity	-	0.7812	78.12%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9953	99.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.62%	96.09%
CHEMBL2039	P27338	Monoamine oxidase B	93.90%	92.51%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.81%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.55%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.80%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.59%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.44%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.41%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.26%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.67%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.96%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.47%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.02%	95.89%
CHEMBL255	P29275	Adenosine A2b receptor	80.45%	98.59%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.18%	80.00%

Plants that contains it

• Pteronia incana

Cross-Links

• PubChem: 163106554
• LOTUS: LTS0215785
• wikiData: Q105328069